4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide

C34H40F5N3O4 — CID 88918050

IUPAC4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(C(=O)c2ccc([C@H]3CC4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)CC1
InChIInChI=1S/C34H40F5N3O4/c1-31-19-26(20-4-6-21(7-5-20)29(44)41-14-16-42(17-15-41)30(45)40(2)3)28-24-11-9-23(43)18-22(24)8-10-25(28)27(31)12-13-32(31,46)33(35,36)34(37,38)39/h4-7,18,25-27,46H,8-17,19H2,1-3H3/t25?,26-,27+,31?,32+/m1/s1
InChIKeyXPOOUWLHILCYRG-NBVUVZKPSA-N
MW649.70 g/mol
LogP5.95
Rot. Bonds3

About 4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide

4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 88918050) has the molecular formula C34H40F5N3O4 and a molecular weight of 649.70 g/mol. Its IUPAC name is 4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID88918050
Molecular FormulaC34H40F5N3O4
Molecular Weight649.70 g/mol
Exact Mass649.29
IUPAC Name4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(C(=O)c2ccc([C@H]3CC4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)CC1
InChIInChI=1S/C34H40F5N3O4/c1-31-19-26(20-4-6-21(7-5-20)29(44)41-14-16-42(17-15-41)30(45)40(2)3)28-24-11-9-23(43)18-22(24)8-10-25(28)27(31)12-13-32(31,46)33(35,36)34(37,38)39/h4-7,18,25-27,46H,8-17,19H2,1-3H3/t25?,26-,27+,31?,32+/m1/s1
InChIKeyXPOOUWLHILCYRG-NBVUVZKPSA-N
XLogP5.95
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide with MolForge

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Related Compounds

CID 145980179
CID 145980179
CID 145980401
CID 145980401
CID 56668475
CID 56668475
CID 56675365
CID 56675365
CID 56678696
CID 56678696
CID 56682018
CID 56682018
CID 56671978
CID 56671978
CID 56675366
CID 56675366
CID 56682019
CID 56682019
CID 50898760
CID 50898760
CID 53343491
CID 53343491
CID 53344816
CID 53344816

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide (CID 88918050) is 4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(C(=O)c2ccc([C@H]3CC4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)CC1.
What is the InChIKey of 4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is XPOOUWLHILCYRG-NBVUVZKPSA-N. The full InChI is InChI=1S/C34H40F5N3O4/c1-31-19-26(20-4-6-21(7-5-20)29(44)41-14-16-42(17-15-41)30(45)40(2)3)28-24-11-9-23(43)18-22(24)8-10-25(28)27(31)12-13-32(31,46)33(35,36)34(37,38)39/h4-7,18,25-27,46H,8-17,19H2,1-3H3/t25?,26-,27+,31?,32+/m1/s1.
What are the key properties of 4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 649.70 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 88918050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).